Mrv1909 12031923092D          

 30 33  0  0  0  0            999 V2000
   -1.1129    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    3.0937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
 16 21  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13591

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCC(CC3)C(N)=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)

> <INCHI_KEY>
BQDBKDMTIJBJLA-UHFFFAOYSA-N

> <FORMULA>
C22H27N3O3S2

> <MOLECULAR_WEIGHT>
445.6

> <EXACT_MASS>
445.149384089

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.925561625966466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(2-methanesulfonyl-10H-phenothiazin-10-yl)propyl]piperidine-4-carboxamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.0374321396666657

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.540866687343215

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.927845720583486

> <JCHEM_PKA_STRONGEST_BASIC>
8.477913969654722

> <JCHEM_POLAR_SURFACE_AREA>
83.71000000000001

> <JCHEM_REFRACTIVITY>
123.15919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13591

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Metopimazine

> <SYNONYMS>
Metopimazina; Metopimazine; Metopimazinum

> <INTERNATIONAL_BRANDS>
Nortrip

$$$$